#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004414.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004414
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Xu, Yi-Fan'
'Yin, Xiu-Ju'
'Zhou, Xin-Hui'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Cluster-based copper(ii) coordination polymers with azido bridges and
 chiral magnets
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5593
_journal_page_last               5602
_journal_paper_doi               10.1039/b806619a
_journal_year                    2008
_chemical_formula_sum            'C5 H14 Cu3 N20'
_chemical_formula_weight         544.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.153(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.628(2)
_cell_length_b                   12.791(3)
_cell_length_c                   16.380(4)
_cell_measurement_reflns_used    2143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      1.6
_cell_volume                     1779.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9269
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_T_max  0.5189
_exptl_absorpt_correction_T_min  0.4667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0946P)²+4.8476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                3009
_reflns_number_total             3489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806619a.txt
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1779.5(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N18 N 1.3176(16) 0.7812(10) 0.2962(8) 0.122(4) Uani 1 1 d U . .
N15 N 1.0418(9) 0.2852(6) 0.3171(5) 0.0608(19) Uani 1 1 d U . .
N9 N 1.1452(10) 0.7782(6) 0.5293(5) 0.067(2) Uani 1 1 d U . .
N6 N 1.5176(8) 0.3453(6) 0.5310(5) 0.0621(19) Uani 1 1 d U . .
N3 N 1.2352(12) 0.1947(7) 0.6088(6) 0.085(3) Uani 1 1 d U . .
Cu1 Cu 1.16441(9) 0.48651(6) 0.58268(4) 0.0260(2) Uani 1 1 d . . .
Cu2 Cu 1.22582(8) 0.54055(6) 0.40747(4) 0.0270(2) Uani 1 1 d . . .
Cu3 Cu 0.94768(9) 0.61368(6) 0.25604(4) 0.0296(2) Uani 1 1 d . . .
C1 C 0.9760(12) 0.4900(9) 0.1174(7) 0.074(3) Uani 1 1 d U . .
H1A H 1.0069 0.4971 0.0635 0.111 Uiso 1 1 calc R . .
H1B H 0.9963 0.4182 0.1352 0.111 Uiso 1 1 calc R . .
C2 C 0.8178(15) 0.5077(11) 0.1083(8) 0.094(3) Uani 1 1 d U . .
H2A H 0.7632 0.4431 0.0905 0.094 Uiso 1 1 calc R . .
H2B H 0.7888 0.5584 0.0642 0.094 Uiso 1 1 calc R . .
C3 C 0.6080(12) 0.5986(8) 0.1559(7) 0.071(3) Uani 1 1 d U . .
H3 H 0.5801 0.5974 0.2113 0.085 Uiso 1 1 d R . .
C4 C 0.4789(12) 0.5249(8) 0.1190(7) 0.070(3) Uani 1 1 d U . .
H4A H 0.4972 0.5005 0.0661 0.106 Uiso 1 1 d R . .
H4B H 0.4773 0.4665 0.1556 0.106 Uiso 1 1 d R . .
H4C H 0.3795 0.5606 0.1121 0.106 Uiso 1 1 d R . .
C5 C 0.595(2) 0.6970(15) 0.1494(12) 0.163(8) Uani 1 1 d U . .
H5A H 0.6915 0.7293 0.1760 0.245 Uiso 1 1 d R . .
H5B H 0.5097 0.7215 0.1745 0.245 Uiso 1 1 d R . .
H5C H 0.5760 0.7147 0.0915 0.245 Uiso 1 1 d R . .
N1 N 1.1778(6) 0.3595(4) 0.6543(3) 0.0299(11) Uani 1 1 d U . .
N2 N 1.2051(7) 0.2744(5) 0.6302(4) 0.0426(14) Uani 1 1 d U . .
N4 N 1.2740(6) 0.4272(4) 0.4939(3) 0.0307(11) Uani 1 1 d U . .
N5 N 1.3989(6) 0.3850(5) 0.5114(3) 0.0354(12) Uani 1 1 d U . .
N7 N 1.1238(6) 0.5999(4) 0.4984(3) 0.0305(11) Uani 1 1 d U . .
N8 N 1.1341(7) 0.6924(5) 0.5150(3) 0.0363(13) Uani 1 1 d U . .
N10 N 1.3347(7) 0.4763(5) 0.3243(4) 0.0403(14) Uani 1 1 d U . .
N11 N 1.4711(6) 0.4601(4) 0.3350(3) 0.0304(11) Uani 1 1 d U . .
N12 N 1.6038(7) 0.4395(5) 0.3421(4) 0.0447(14) Uani 1 1 d U . .
N13 N 0.9804(6) 0.4562(4) 0.3457(3) 0.0287(11) Uani 1 1 d U . .
N14 N 1.0074(6) 0.3679(4) 0.3319(3) 0.0304(11) Uani 1 1 d U . .
N16 N 1.1472(6) 0.6597(4) 0.3331(3) 0.0328(12) Uani 1 1 d U . .
N17 N 1.2351(9) 0.7202(6) 0.3137(5) 0.0588(18) Uani 1 1 d U . .
N19 N 1.0750(7) 0.5577(5) 0.1753(4) 0.0389(13) Uani 1 1 d U . .
H19A H 1.1114 0.6107 0.1479 0.058 Uiso 1 1 calc R . .
H19B H 1.1580 0.5216 0.2023 0.058 Uiso 1 1 calc R . .
N20 N 0.7615(7) 0.5454(5) 0.1819(4) 0.0398(13) Uani 1 1 d U . .
H20 H 0.7386 0.4885 0.2108 0.060 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cu1 N1 170.4(2) . . ?
N7 Cu1 N13 95.0(2) . 3_766 ?
N1 Cu1 N13 86.0(2) . 3_766 ?
N7 Cu1 N4 79.7(2) . . ?
N1 Cu1 N4 97.6(2) . . ?
N13 Cu1 N4 169.2(2) 3_766 . ?
N7 Cu1 N12 95.7(2) . 3_866 ?
N1 Cu1 N12 93.7(2) . 3_866 ?
N13 Cu1 N12 96.1(2) 3_766 3_866 ?
N4 Cu1 N12 93.8(2) . 3_866 ?
N10 Cu2 N16 92.8(2) . . ?
N10 Cu2 N7 176.0(2) . . ?
N16 Cu2 N7 91.0(2) . . ?
N10 Cu2 N4 97.0(2) . . ?
N16 Cu2 N4 169.6(2) . . ?
N7 Cu2 N4 79.3(2) . . ?
N10 Cu2 N13 90.8(2) . . ?
N16 Cu2 N13 84.71(19) . . ?
N7 Cu2 N13 90.7(2) . . ?
N4 Cu2 N13 91.7(2) . . ?
N19 Cu3 N1 168.5(2) . 3_766 ?
N19 Cu3 N20 85.4(2) . . ?
N1 Cu3 N20 92.3(2) 3_766 . ?
N19 Cu3 N16 90.6(2) . . ?
N1 Cu3 N16 90.2(2) 3_766 . ?
N20 Cu3 N16 171.3(2) . . ?
C2 C1 N19 115.8(9) . . ?
C2 C1 H1A 108.3 . . ?
N19 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N19 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 N20 115.9(10) . . ?
C1 C2 H2A 108.3 . . ?
N20 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
N20 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C5 C3 N20 122.6(13) . . ?
C5 C3 C4 122.9(13) . . ?
N20 C3 C4 112.9(8) . . ?
C5 C3 H3 93.5 . . ?
N20 C3 H3 94.6 . . ?
C4 C3 H3 94.4 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.6 . . ?
C3 C5 H5B 110.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 108.3 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 N1 Cu1 122.8(5) . . ?
N2 N1 Cu3 124.1(5) . 3_766 ?
Cu1 N1 Cu3 108.0(2) . 3_766 ?
N3 N2 N1 178.0(10) . . ?
N5 N4 Cu1 121.0(4) . . ?
N5 N4 Cu2 124.0(4) . . ?
Cu1 N4 Cu2 99.9(2) . . ?
N6 N5 N4 177.5(7) . . ?
N8 N7 Cu1 123.9(4) . . ?
N8 N7 Cu2 120.7(4) . . ?
Cu1 N7 Cu2 101.1(2) . . ?
N9 N8 N7 178.7(8) . . ?
N11 N10 Cu2 123.8(5) . . ?
N12 N11 N10 175.9(7) . . ?
N11 N12 Cu1 133.9(5) . 3_866 ?
N14 N13 Cu1 128.9(4) . 3_766 ?
N14 N13 Cu2 108.5(4) . . ?
Cu1 N13 Cu2 100.5(2) 3_766 . ?
N15 N14 N13 175.7(7) . . ?
N17 N16 Cu2 120.4(5) . . ?
N17 N16 Cu3 122.9(5) . . ?
Cu2 N16 Cu3 108.5(2) . . ?
N18 N17 N16 177.7(12) . . ?
C1 N19 Cu3 108.6(5) . . ?
C1 N19 H19A 110.0 . . ?
Cu3 N19 H19A 110.0 . . ?
C1 N19 H19B 110.0 . . ?
Cu3 N19 H19B 110.0 . . ?
H19A N19 H19B 108.3 . . ?
C2 N20 C3 108.9(8) . . ?
C2 N20 Cu3 107.0(6) . . ?
C3 N20 Cu3 123.1(5) . . ?
C2 N20 H20 107.5 . . ?
C3 N20 H20 104.5 . . ?
Cu3 N20 H20 104.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N18 N17 1.127(13) . ?
N15 N14 1.137(9) . ?
N9 N8 1.123(9) . ?
N6 N5 1.137(8) . ?
N3 N2 1.123(10) . ?
Cu1 N7 1.991(5) . ?
Cu1 N1 1.994(5) . ?
Cu1 N13 1.997(5) 3_766 ?
Cu1 N4 2.017(5) . ?
Cu1 N12 2.355(6) 3_866 ?
Cu2 N10 1.967(6) . ?
Cu2 N16 1.994(5) . ?
Cu2 N7 2.008(5) . ?
Cu2 N4 2.018(5) . ?
Cu2 N13 2.432(5) . ?
Cu3 N19 1.995(5) . ?
Cu3 N1 2.002(5) 3_766 ?
Cu3 N20 2.032(6) . ?
Cu3 N16 2.034(5) . ?
C1 C2 1.366(15) . ?
C1 N19 1.448(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N20 1.459(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.267(18) . ?
C3 N20 1.483(11) . ?
C3 C4 1.502(13) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1 N2 1.196(8) . ?
N1 Cu3 2.002(5) 3_766 ?
N4 N5 1.194(7) . ?
N7 N8 1.213(8) . ?
N10 N11 1.177(8) . ?
N11 N12 1.160(8) . ?
N12 Cu1 2.355(6) 3_866 ?
N13 N14 1.183(7) . ?
N13 Cu1 1.997(5) 3_766 ?
N16 N17 1.166(8) . ?
N19 H19A 0.9000 . ?
N19 H19B 0.9000 . ?
N20 H20 0.9100 . ?
